A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory

Details A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory

2005-05-18

arxiv.org/abs/cond-mat/0505433v1

J. Phys. Chem. Solids 66, 2192 (2005)

Physics

Condensed Matter

Strongly Correlated Electrons

6 pages, 3 figures, to appear in J. Phys. Chem. Solids

Scientific paper

10.1016/j.jpcs.2005.09.014

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy of a majority or minority spin electron resulting from its interaction with the associated exchange and correlation holes by using appropriate spin-resolved pair correlation functions. A version of the method for treating systems with localized orbitals, including the case of partially filled metallic bands, is considered. Illustrative results on Cu are presented.

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